2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide

C25H35ClN4OS — CID 3893873

IUPAC2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2Cl)CC1
InChIInChI=1S/C25H35ClN4OS/c1-2-29-5-7-30(8-6-29)22-4-3-20(12-21(22)26)27-24(32)28-23(31)16-25-13-17-9-18(14-25)11-19(10-17)15-25/h3-4,12,17-19H,2,5-11,13-16H2,1H3,(H2,27,28,31,32)
InChIKeyTXWCTJWQCRTDJV-UHFFFAOYSA-N
MW475.10 g/mol
LogP4.90
Rot. Bonds5

About 2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide

2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide (PubChem CID 3893873) has the molecular formula C25H35ClN4OS and a molecular weight of 475.10 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
PubChem CID3893873
Molecular FormulaC25H35ClN4OS
Molecular Weight475.10 g/mol
Exact Mass474.22
IUPAC Name2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2Cl)CC1
InChIInChI=1S/C25H35ClN4OS/c1-2-29-5-7-30(8-6-29)22-4-3-20(12-21(22)26)27-24(32)28-23(31)16-25-13-17-9-18(14-25)11-19(10-17)15-25/h3-4,12,17-19H,2,5-11,13-16H2,1H3,(H2,27,28,31,32)
InChIKeyTXWCTJWQCRTDJV-UHFFFAOYSA-N
XLogP4.90
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.10
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 1395560
4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3991845
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 17110226
(E)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17110223
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
N-[(4-acetylphenyl)carbamothioyl]-2-(1-adamantyl)acetamide
CID 3517880
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]butanamide
CID 22775746
2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
CID 2945373
5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 4272270
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 4303430
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 823754
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 46830361

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide (CID 3893873) is 2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide is CCN1CCN(c2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2Cl)CC1.
What is the InChIKey of 2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide?
The InChIKey is TXWCTJWQCRTDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4OS/c1-2-29-5-7-30(8-6-29)22-4-3-20(12-21(22)26)27-24(32)28-23(31)16-25-13-17-9-18(14-25)11-19(10-17)15-25/h3-4,12,17-19H,2,5-11,13-16H2,1H3,(H2,27,28,31,32).
What are the key properties of 2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide?
2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide has a molecular weight of 475.10 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3893873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).